ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate

C6H6ClN3O4 — CID 135443091

IUPACethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H6ClN3O4/c1-2-14-6(11)4-3(7)5(9-8-4)10(12)13/h2H2,1H3,(H,8,9)
InChIKeyIZEOMSPIIJWRLT-UHFFFAOYSA-N
MW219.58 g/mol
LogP1.15
Rot. Bonds3

About ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate

ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate (PubChem CID 135443091) has the molecular formula C6H6ClN3O4 and a molecular weight of 219.58 g/mol. Its IUPAC name is ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate
PubChem CID135443091
Molecular FormulaC6H6ClN3O4
Molecular Weight219.58 g/mol
Exact Mass219.00
IUPAC Nameethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H6ClN3O4/c1-2-14-6(11)4-3(7)5(9-8-4)10(12)13/h2H2,1H3,(H,8,9)
InChIKeyIZEOMSPIIJWRLT-UHFFFAOYSA-N
XLogP1.15
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate (CID 135443091) is ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate?
The InChIKey is IZEOMSPIIJWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O4/c1-2-14-6(11)4-3(7)5(9-8-4)10(12)13/h2H2,1H3,(H,8,9).
What are the key properties of ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate?
ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate has a molecular weight of 219.58 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-nitro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 135443091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).